propyl 3-[3-(3-bromo-4,5-dimethoxyphenyl)prop-2-enoylamino]benzoate

C21H22BrNO5 — CID 4682877

IUPACpropyl 3-[3-(3-bromo-4,5-dimethoxyphenyl)prop-2-enoylamino]benzoate
SMILESCCCOC(=O)c1cccc(NC(=O)C=Cc2cc(Br)c(OC)c(OC)c2)c1
InChIInChI=1S/C21H22BrNO5/c1-4-10-28-21(25)15-6-5-7-16(13-15)23-19(24)9-8-14-11-17(22)20(27-3)18(12-14)26-2/h5-9,11-13H,4,10H2,1-3H3,(H,23,24)
InChIKeyDRWPCSZNWAPUTL-UHFFFAOYSA-N
MW448.31 g/mol
LogP4.68
Rot. Bonds8

About propyl 3-[3-(3-bromo-4,5-dimethoxyphenyl)prop-2-enoylamino]benzoate

propyl 3-[3-(3-bromo-4,5-dimethoxyphenyl)prop-2-enoylamino]benzoate (PubChem CID 4682877) has the molecular formula C21H22BrNO5 and a molecular weight of 448.31 g/mol. Its IUPAC name is propyl 3-[3-(3-bromo-4,5-dimethoxyphenyl)prop-2-enoylamino]benzoate.

Molecular Properties

Compound Namepropyl 3-[3-(3-bromo-4,5-dimethoxyphenyl)prop-2-enoylamino]benzoate
PubChem CID4682877
Molecular FormulaC21H22BrNO5
Molecular Weight448.31 g/mol
Exact Mass447.07
IUPAC Namepropyl 3-[3-(3-bromo-4,5-dimethoxyphenyl)prop-2-enoylamino]benzoate
SMILESCCCOC(=O)c1cccc(NC(=O)C=Cc2cc(Br)c(OC)c(OC)c2)c1
InChIInChI=1S/C21H22BrNO5/c1-4-10-28-21(25)15-6-5-7-16(13-15)23-19(24)9-8-14-11-17(22)20(27-3)18(12-14)26-2/h5-9,11-13H,4,10H2,1-3H3,(H,23,24)
InChIKeyDRWPCSZNWAPUTL-UHFFFAOYSA-N
XLogP4.68
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.31
LogP ≤ 54.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze propyl 3-[3-(3-bromo-4,5-dimethoxyphenyl)prop-2-enoylamino]benzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

propyl 3-[3-(4-ethoxy-3-methoxyphenyl)prop-2-enoylamino]benzoate
CID 3431507
methyl 3-[3-(3,4,5-trimethoxyphenyl)prop-2-enoylamino]benzoate
CID 3338274
ethyl 4-[3-(3-bromo-4,5-dimethoxyphenyl)prop-2-enoylamino]benzoate
CID 4682748
butyl 3-[3-(3-methoxy-4-propan-2-yloxyphenyl)prop-2-enoylamino]benzoate
CID 4163806
4-oxo-4-(3-propoxycarbonylanilino)but-2-enoic acid
CID 2787757
3-(3-bromo-4,5-dimethoxyphenyl)-N-(3,4-dichlorophenyl)prop-2-enamide
CID 4192142
ethyl 3-[[(E)-3-(3-ethoxy-4-methoxyphenyl)prop-2-enoyl]amino]benzoate
CID 9228215
N-(3-acetamidophenyl)-3-(3,4,5-trimethoxyphenyl)prop-2-enamide
CID 1320377
ethyl 3-[[(E)-3-(4-methoxyphenyl)prop-2-enoyl]amino]benzoate
CID 890217
ethyl 3-[3-(4-methoxyphenyl)prop-2-enoylamino]benzoate
CID 890216
N-(3-chlorophenyl)-3-(3,4,5-trimethoxyphenyl)prop-2-enamide
CID 716117
propyl 4-[3-(3-methoxy-4-propoxyphenyl)prop-2-enoylamino]benzoate
CID 3440541

Frequently Asked Questions

What is the IUPAC name of propyl 3-[3-(3-bromo-4,5-dimethoxyphenyl)prop-2-enoylamino]benzoate?
The IUPAC name of propyl 3-[3-(3-bromo-4,5-dimethoxyphenyl)prop-2-enoylamino]benzoate (CID 4682877) is propyl 3-[3-(3-bromo-4,5-dimethoxyphenyl)prop-2-enoylamino]benzoate.
What is the SMILES notation for propyl 3-[3-(3-bromo-4,5-dimethoxyphenyl)prop-2-enoylamino]benzoate?
The canonical SMILES for propyl 3-[3-(3-bromo-4,5-dimethoxyphenyl)prop-2-enoylamino]benzoate is CCCOC(=O)c1cccc(NC(=O)C=Cc2cc(Br)c(OC)c(OC)c2)c1.
What is the InChIKey of propyl 3-[3-(3-bromo-4,5-dimethoxyphenyl)prop-2-enoylamino]benzoate?
The InChIKey is DRWPCSZNWAPUTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22BrNO5/c1-4-10-28-21(25)15-6-5-7-16(13-15)23-19(24)9-8-14-11-17(22)20(27-3)18(12-14)26-2/h5-9,11-13H,4,10H2,1-3H3,(H,23,24).
What are the key properties of propyl 3-[3-(3-bromo-4,5-dimethoxyphenyl)prop-2-enoylamino]benzoate?
propyl 3-[3-(3-bromo-4,5-dimethoxyphenyl)prop-2-enoylamino]benzoate has a molecular weight of 448.31 g/mol, XLogP of 4.68, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for propyl 3-[3-(3-bromo-4,5-dimethoxyphenyl)prop-2-enoylamino]benzoate is sourced from PubChem (CID 4682877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).